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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1801-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1387.64757173; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-t-1821-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1400.36863199; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1481-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1392.41201537; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1621-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1402.66640367; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1081-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1395.78529594; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1861-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.69377138; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1301-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1382.77895829; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1901-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1388.39922409; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1621-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1395.62425780; eV | |||
| 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-1-t-1581-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1381.74793674; eV |
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- 1892 Electrochemical CO₂ reduction
- 1507 propylene
- 1455 Hubbard
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